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1-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one

ChemBase ID: 510289
Molecular Formular: C17H21N5O2
Molecular Mass: 327.38094
Monoisotopic Mass: 327.16952494
SMILES and InChIs

SMILES:
c1(=O)n(c(cc(n1)C)C)CCC(=O)N1Cc2c(nc(nc2)CC)C1
Canonical SMILES:
CCc1ncc2c(n1)CN(C2)C(=O)CCn1c(C)cc(nc1=O)C
InChI:
InChI=1S/C17H21N5O2/c1-4-15-18-8-13-9-21(10-14(13)20-15)16(23)5-6-22-12(3)7-11(2)19-17(22)24/h7-8H,4-6,9-10H2,1-3H3
InChIKey:
PKMWQPFWHYJLRJ-UHFFFAOYSA-N

Cite this record

CBID:510289 http://www.chembase.cn/molecule-510289.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-{2-ethyl-5H,6H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4,6-dimethyl-1,2-dihydropyrimidin-2-one
IUPAC Traditional name
1-(3-{2-ethyl-5H,7H-pyrrolo[3,4-d]pyrimidin-6-yl}-3-oxopropyl)-4,6-dimethylpyrimidin-2-one
Synonyms
1-[3-(2-ethyl-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidin-6-yl)-3-oxopropyl]-4,6-dimethylpyrimidin-2(1H)-one

DATA SOURCES

DATA SOURCES

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Data Source Data ID
ChemBridge 40502831 external link Add to cart
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
H Acceptors H Donor
LogD (pH = 5.5) 0.6253966  LogD (pH = 7.4) 0.6254758 
Log P 0.62547684  Molar Refractivity 91.2313 cm3
Polarizability 33.870735 Å3 Polar Surface Area 78.76 Å2
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
Log P -0.95  LOG S -2.09 
Polar Surface Area 80.98 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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